Conformations of adducts formed between the genotoxic benzo[a]pyrene-7,8-dione and 2 '-deoxycytidine
- Conformations of adducts formed between the genotoxic benzo[a]pyrene-7,8-dione and 2 '-deoxycytidine
- 김석규; 전선희; Jin Biao[Jin Biao]; 이현미[이현미]
- POLYCYCLIC AROMATIC-HYDROCARBONS; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS METHOD; QUANTUM-CHEMICAL METHODS; DNA-ADDUCTS; DEOXYGUANOSINE ADDUCTS; METABOLIC-ACTIVATION; CELLS; IDENTIFICATION; HARDNESS
- Issue Date
- TAYLOR & FRANCIS INC
- JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v.33, no.9, pp.2059 - 2068
- Benzo[a]pyrene-7,8-dione (BPQ) is formed by the activation of benzo[a]pyrene(B[a]P), which is an environmental toxic substance that is easily exposed in daily life, due to P450/epoxide hydrolase, and is a substance that induces DNA deformation by forming adducts with DNA. In this study, to investigate the form of bonding between BPQ and DNA, the structures of adducts between BPQ and 2 '-deoxycytidine were examined. To examine BPQ-dC adduct conformation, geometry optimization of a total of 16 structural isomers was performed using the density functional theory method. In the structures of BPQ-dC adducts, for the cis-form, the angle between BPQ and dC is nearly perpendicular; but for the trans-form, the bending angle is small. The trans-form had a larger energy gap between ground state and excited state than the cis-form, and had a smaller HOMO-LUMO gap than the cis-form. Therefore, it was found that the trans-form absorbs stronger light and has higher reactivity than the cis-form. Molecular electrostatic potential was calculated and analyzed. The calculated ESP contour map shows the electrophilic and nucleophilic regions of the molecule.
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